MMsINC Database Search


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MMsINC code: MMs00560573

Type: Neutral
Formula: C₂₀H₂₅NO₆S

SMILES:

S(=O)(=O)(NC(CC(OCC)=O)c1ccc(OC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO6S/c1-4-26-17-10-12-18(13-11-17)28(23,24)21-19(14-20(22)27-5-2)15-6-8-16(25-3)9-7-15/h6-13,19,21H,4-5,14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8913 kcal/mol

Physical Properties
Molecular Weight: 407.487 g/mol	logS: -4.03603	SlogP: 3.1622	Reactive groups: 1

Topological Properties
Globularity: 0.101825	Sterimol/B1: 2.96795	Sterimol/B2: 3.28611	Sterimol/B3: 5.69909
Sterimol/B4: 7.99191	Sterimol/L: 18.8173

Surface and Volume Properties
Accessible surface: 668.291	Positive charged surface: 460.415	Negative charged surface: 207.877	Volume: 378.25
Hydrophobic surface: 505.624	Hydrophilic surface: 162.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.